LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -69.682641 0.0000000) to (34.839295 69.682641 4.0499858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6496155 5.6496155 4.0499858 Created 594 atoms create_atoms CPU = 0.000 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6496155 5.6496155 4.0499858 Created 594 atoms create_atoms CPU = 0.000 seconds 594 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 47 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1172 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3912.0873 0 -3912.0873 -6.3679124 32 0 -3921.6 0 -3921.6 -4472.8986 Loop time of 0.50761 on 1 procs for 32 steps with 1172 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3912.08730744949 -3921.59659459858 -3921.60004006059 Force two-norm initial, final = 9.1386441 0.13295633 Force max component initial, final = 2.3046142 0.012756280 Final line search alpha, max atom move = 1.0000000 0.012756280 Iterations, force evaluations = 32 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50431 | 0.50431 | 0.50431 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016812 | 0.0016812 | 0.0016812 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001617 | | | 0.32 Nlocal: 1172.00 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4784.00 ave 4784 max 4784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62656.0 ave 62656 max 62656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62656 Ave neighs/atom = 53.460751 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -3921.6 0 -3921.6 -4472.8986 19664.253 39 0 -3921.7679 0 -3921.7679 -1004.4705 19557.643 Loop time of 0.0947475 on 1 procs for 7 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3921.6000400606 -3921.767849879 -3921.76794830525 Force two-norm initial, final = 67.009921 0.17751786 Force max component initial, final = 58.874956 0.022358812 Final line search alpha, max atom move = 0.00058856926 1.3159709e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093378 | 0.093378 | 0.093378 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002786 | 0.0002786 | 0.0002786 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001091 | | | 1.15 Nlocal: 1172.00 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799.00 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63020.0 ave 63020 max 63020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63020 Ave neighs/atom = 53.771331 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3921.7679 0 -3921.7679 -1004.4705 Loop time of 2.10013e-06 on 1 procs for 0 steps with 1172 atoms 142.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.1e-06 | | |100.00 Nlocal: 1172.00 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799.00 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63044.0 ave 63044 max 63044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63044 Ave neighs/atom = 53.791809 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3921.7679 -3921.7679 34.860058 139.36528 4.0256295 -1004.4705 -1004.4705 0.29336842 -3014.802 1.0972037 2.5470834 381.49846 Loop time of 2.2999e-06 on 1 procs for 0 steps with 1172 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.3e-06 | | |100.00 Nlocal: 1172.00 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799.00 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31522.0 ave 31522 max 31522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63044.0 ave 63044 max 63044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63044 Ave neighs/atom = 53.791809 Neighbor list builds = 0 Dangerous builds = 0 1172 -3921.76794830525 eV 2.54708336958212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00